BioLiP

PDB

BioLiP

PDB CCD ID:

CQ1

Number of entries in BioLiP:

Chemical formula:

C15 H16 N6 O4

InChI:

InChI=1S/C15H16N6O4/c1-8(22)13(16)14-18-11(15(25)21(14)7-12(23)24)6-9-2-4-10(5-3-9)19-20-17/h2-6,8,13,22H,7,16H2,1H3,(H,23,24)/b11-6-/t8-,13+/m1/s1

InChIKey:

DTMONCBSKCLGRG-NGDPAIJVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@H]([C@@H](C1=N/C(=C\c2ccc(cc2)N=[N+]=[N-])/C(=O)N1CC(=O)O)N)O
CACTVS 3.370	C[CH](O)[CH](N)C1=NC(=Cc2ccc(cc2)N=[N+]=[N-])C(=O)N1CC(O)=O
CACTVS 3.370	C[C@@H](O)[C@H](N)C1=N\C(=C/c2ccc(cc2)N=[N+]=[N-])C(=O)N1CC(O)=O
ACDLabs 12.01	O=C1C(\N=C(N1CC(=O)O)C(N)C(O)C)=C\c2ccc(/N=[N+]=[N-])cc2
OpenEye OEToolkits 1.7.6	CC(C(C1=NC(=Cc2ccc(cc2)N=[N+]=[N-])C(=O)N1CC(=O)O)N)O

Name:

[(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-(4-azidobenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid;
PEPTIDE DERIVED CHROMOPHORE

ZINC:

ZINC000098208754

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).